Crystallography Open Database

Information card for entry 4115025

Preview

Coordinates	4115025.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	((dippe)Ni(h2-1,4-dicyanobenzene)
Formula	C22 H36 N2 Ni P2
Calculated formula	C22 H36 N2 Ni P2
SMILES	[Ni]12([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)[N]#[C]2c1ccc(cc1)C#N
Title of publication	Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0)
Authors of publication	Juventino J. Garcia; Nicole M. Brunkan; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9547 - 9555
a	15.2478 ± 0.0007 Å
b	22.2907 ± 0.001 Å
c	29.1393 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	9904 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1438
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1708
Weighted residual factors for all reflections included in the refinement	0.2097
Goodness-of-fit parameter for all reflections included in the refinement	0.847
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178921 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50.	4115025.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115025.cif
68411	2012-10-26	cif/ Adding structures of 4115025 via cif-deposit CGI script.	4115025.cif